521716
  -OEChem-04262413222D

 35 35  0     0  0  0  0  0  0999 V2000
    2.2680    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1340   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985    0.4581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    1.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.5436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    3.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8800    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800    1.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4030   -1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
521716

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
360

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAQAAAADgCBgAADAALAAACIACFSEAAAAAAgAAAIAAEAAAiAABoIwQAEAAAIhSIAAAEYAAAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-allyl-5-(2,2-dimethylpropyl)hexahydropyrimidine-2,4,6-trione

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_NAME>
5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(2,2-dimethylpropyl)-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-allyl-5-neopentyl-barbituric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H18N2O3/c1-5-6-12(7-11(2,3)4)8(15)13-10(17)14-9(12)16/h5H,1,6-7H2,2-4H3,(H2,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
YHKPTICJRUESOY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
238.13174244

> <PUBCHEM_MOLECULAR_FORMULA>
C12H18N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
238.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)CC1(C(=O)NC(=O)NC1=O)CC=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)CC1(C(=O)NC(=O)NC1=O)CC=C

> <PUBCHEM_CACTVS_TPSA>
75.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.13174244

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$